tert-butyl 3-bromo-4-formylbenzoate

C12H13BrO3 — CID 86076284

IUPACtert-butyl 3-bromo-4-formylbenzoate
SMILESCC(C)(C)OC(=O)c1ccc(C=O)c(Br)c1
InChIInChI=1S/C12H13BrO3/c1-12(2,3)16-11(15)8-4-5-9(7-14)10(13)6-8/h4-7H,1-3H3
InChIKeyMQTWZAHBSVSZTN-UHFFFAOYSA-N
MW285.14 g/mol
LogP3.22
Rot. Bonds2

About tert-butyl 3-bromo-4-formylbenzoate

tert-butyl 3-bromo-4-formylbenzoate (PubChem CID 86076284) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is tert-butyl 3-bromo-4-formylbenzoate.

Molecular Properties

Compound Nametert-butyl 3-bromo-4-formylbenzoate
PubChem CID86076284
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Nametert-butyl 3-bromo-4-formylbenzoate
SMILESCC(C)(C)OC(=O)c1ccc(C=O)c(Br)c1
InChIInChI=1S/C12H13BrO3/c1-12(2,3)16-11(15)8-4-5-9(7-14)10(13)6-8/h4-7H,1-3H3
InChIKeyMQTWZAHBSVSZTN-UHFFFAOYSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-formyl-3-methoxybenzoate
CID 10513965
tert-butyl 3-bromo-4-(trifluoromethyl)benzoate
CID 155289042
tert-butyl 2-(3-bromo-4-formylphenyl)acetate
CID 159968952
tert-butyl 3,5-dibromo-4-methylbenzoate
CID 118703544
tert-butyl 4-(4-formyl-3-methoxyphenyl)benzoate
CID 178183642
tert-butyl 2-bromo-6-formylbenzoate
CID 133059407
tert-butyl 4-ethenyl-3-hydroxybenzoate
CID 66624692
tert-butyl 3-formyl-4-[(1-methylpiperidin-4-ylidene)methyl]benzoate
CID 23145864
tert-butyl 4-bromo-3-ethoxybenzoate
CID 146034938
ditert-butyl 2-bromo-5-prop-1-enylbenzene-1,4-dicarboxylate
CID 156782655
tert-butyl 4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 138756988
tert-butyl 3-(3-formylphenyl)benzoate
CID 155970467

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-4-formylbenzoate?
The IUPAC name of tert-butyl 3-bromo-4-formylbenzoate (CID 86076284) is tert-butyl 3-bromo-4-formylbenzoate.
What is the SMILES notation for tert-butyl 3-bromo-4-formylbenzoate?
The canonical SMILES for tert-butyl 3-bromo-4-formylbenzoate is CC(C)(C)OC(=O)c1ccc(C=O)c(Br)c1.
What is the InChIKey of tert-butyl 3-bromo-4-formylbenzoate?
The InChIKey is MQTWZAHBSVSZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-12(2,3)16-11(15)8-4-5-9(7-14)10(13)6-8/h4-7H,1-3H3.
What are the key properties of tert-butyl 3-bromo-4-formylbenzoate?
tert-butyl 3-bromo-4-formylbenzoate has a molecular weight of 285.14 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-4-formylbenzoate is sourced from PubChem (CID 86076284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).